AI Article Synopsis
- The study used advanced simulation techniques to analyze how cholesterol and 7-ketocholesterol are absorbed into high-density lipoprotein (HDL) particles from water.
- The free energy profiles indicate that both compounds can be taken up efficiently, with cholesterol having a slightly lower free energy minimum of -17 kcal/mol compared to -14 kcal/mol for 7-ketocholesterol.
- 7-ketocholesterol's favorable positioning at the surface of the HDL suggests it may play a significant role in biological signaling activities.
Article Abstract
Using replica exchange umbrella sampling we calculated free energy profiles for uptake of cholesterol and one of its oxysterols (7-ketocholesterol) from an aqueous solution into a high-density lipoprotein particle. These atomistic molecular dynamics simulations show that both sterols are readily taken up from the aqueous solution with comparable free energy minima at the surface of the particle of -17 kcal/mol for cholesterol and -14 kcal/mol for 7-ketocholesterol. Moreover, given its preferred position at the particle surface, 7-ketocholesterol is expected to be able to participate directly in biological signaling processes.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpcb.5b00240 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!